3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one

C22H15N3O8S — CID 5153971

IUPAC3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1
InChIInChI=1S/C22H15N3O8S/c1-30-16-6-4-12-17(18(16)31-2)21(27)33-19(12)24-22-23-14(9-34-22)13-8-10-7-11(25(28)29)3-5-15(10)32-20(13)26/h3-9,19H,1-2H3,(H,23,24)
InChIKeyIGGSTPUDZLJTTJ-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.12
Rot. Bonds6

About 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one

3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one (PubChem CID 5153971) has the molecular formula C22H15N3O8S and a molecular weight of 481.44 g/mol. Its IUPAC name is 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one
PubChem CID5153971
Molecular FormulaC22H15N3O8S
Molecular Weight481.44 g/mol
Exact Mass481.06
IUPAC Name3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1
InChIInChI=1S/C22H15N3O8S/c1-30-16-6-4-12-17(18(16)31-2)21(27)33-19(12)24-22-23-14(9-34-22)13-8-10-7-11(25(28)29)3-5-15(10)32-20(13)26/h3-9,19H,1-2H3,(H,23,24)
InChIKeyIGGSTPUDZLJTTJ-UHFFFAOYSA-N
XLogP4.12
TPSA143.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one?
The IUPAC name of 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one (CID 5153971) is 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one.
What is the SMILES notation for 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one?
The canonical SMILES for 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one is COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1.
What is the InChIKey of 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one?
The InChIKey is IGGSTPUDZLJTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O8S/c1-30-16-6-4-12-17(18(16)31-2)21(27)33-19(12)24-22-23-14(9-34-22)13-8-10-7-11(25(28)29)3-5-15(10)32-20(13)26/h3-9,19H,1-2H3,(H,23,24).
What are the key properties of 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one?
3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one has a molecular weight of 481.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]-6-nitrochromen-2-one is sourced from PubChem (CID 5153971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).